3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one

C18H19N3O4S — CID 2509276

IUPAC3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one
SMILESC=CCn1c(C)cc(C(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C18H19N3O4S/c1-4-9-20-12(2)10-15(13(20)3)16(22)11-21-18(23)14-7-5-6-8-17(14)26(24,25)19-21/h4-8,10,19H,1,9,11H2,2-3H3
InChIKeyPEZWJESYAXROLI-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.82
Rot. Bonds5

About 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one

3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one (PubChem CID 2509276) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one
PubChem CID2509276
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one
SMILESC=CCn1c(C)cc(C(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C18H19N3O4S/c1-4-9-20-12(2)10-15(13(20)3)16(22)11-21-18(23)14-7-5-6-8-17(14)26(24,25)19-21/h4-8,10,19H,1,9,11H2,2-3H3
InChIKeyPEZWJESYAXROLI-UHFFFAOYSA-N
XLogP1.82
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one?
The IUPAC name of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one (CID 2509276) is 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one is C=CCn1c(C)cc(C(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one?
The InChIKey is PEZWJESYAXROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-4-9-20-12(2)10-15(13(20)3)16(22)11-21-18(23)14-7-5-6-8-17(14)26(24,25)19-21/h4-8,10,19H,1,9,11H2,2-3H3.
What are the key properties of 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one?
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one has a molecular weight of 373.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-2H-1lambda6,2,3-benzothiadiazin-4-one is sourced from PubChem (CID 2509276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).